triafamone_CONF12_octanol

Title:	triafamone_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429111
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
triafamone_CONF12_octanol
S	0.626139	1.312351	-0.959815
F	2.935047	1.352321	1.998458
F	1.762131	3.260248	-2.184342
F	1.319640	3.640293	-0.082730
O	-0.696979	1.868850	-1.144563
O	1.186653	0.348379	-1.884482
O	0.664421	-2.966643	-1.262219
O	-3.563352	-0.484541	-2.094566
O	-3.004021	-0.943562	2.340756
N	0.713138	0.671212	0.551678
N	-1.308541	-1.473918	1.003673
N	-1.565013	-1.267025	-1.328180
N	-3.343803	-0.698057	0.103701
C	1.720588	-0.281488	0.839867
C	1.630984	-1.606015	0.399154
C	2.827148	0.083089	1.595397
C	-0.025056	1.293662	1.655911
C	1.790124	2.733279	-0.951465
C	2.649438	-2.505164	0.699501
C	0.510603	-2.092002	-0.447049
C	3.821480	-0.810347	1.934136
C	3.726384	-2.114166	1.476857
C	-0.880859	-1.548898	-0.234557
C	-2.792781	-0.830259	-1.095427
C	-2.567067	-1.039218	1.109593
C	-3.043148	-0.574506	-3.422892
C	-4.318690	-0.434120	2.563566
H	-0.140612	0.549975	2.439157
H	-1.017617	1.585687	1.324353
H	0.481786	2.164279	2.067212
H	2.802028	2.423212	-0.687905
H	2.585788	-3.524843	0.345067
H	4.661860	-0.481950	2.531968
H	4.501468	-2.825938	1.725308
H	-2.172511	0.068048	-3.553009
H	-3.844384	-0.234720	-4.073354
H	-2.779539	-1.600167	-3.679326
H	-5.077625	-1.071791	2.110834
H	-4.422655	0.580621	2.179544
H	-4.450319	-0.427079	3.642011

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O6	1.448595
S1	C18	1.836836
S1	N10	1.644153
S1	O5	1.447226
F2	C16	1.336058
F3	C18	1.341069
F4	C18	1.341167
O7	C20	1.205470
O8	C26	1.429390
O8	C24	1.308273
O9	C25	1.309901
O9	C27	1.427421
N10	C14	1.416208
N10	C17	1.466869
N11	C25	1.335691
N11	C23	1.312154
N12	C23	1.320428
N12	C24	1.323765
N13	C25	1.315876
N13	C24	1.326277
C14	C16	1.388603
C14	C15	1.398795
C15	C19	1.391376
C15	C20	1.485765
C16	C21	1.379010
C17	H30	1.088132
C17	H28	1.086231
C17	H29	1.086456
C18	H31	1.090667
C19	C22	1.384548
C19	H32	1.081397
C20	C23	1.508735
C21	C22	1.384952
C21	H33	1.082352
C22	H34	1.081250
C26	H37	1.089600
C26	H35	1.089869
C26	H36	1.086524
C27	H39	1.089945
C27	H40	1.086471
C27	H38	1.089758

Solvation input


CPCM Dielectric	-0.04054034Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1834.32845840	Eh
Nuclear Repulsion	3048.52727684	Eh
Electronic Energy	-4882.85573524	Eh
One Electron Energy	-8586.42199014	Eh
Two Electron Energy	3703.56625490	Eh
Potential Energy	-3662.37939447	Eh
Kinetic Energy	1828.05093607	Eh
Virial Ratio	2.00343400
Dispersion correction	-0.025741507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.54941	15.53866	0.98926
y	-10.48499	10.92729	0.44230
z	6.56994	-4.10146	2.46848
μ [Debye]			6.85232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.3284584	Eh
Final Single Point Energy	-1834.35419991
CPCM Dielectric	-0.04054034	Eh
Nuclear Repulsion	3048.52727684	Eh
Dispersion correction	-0.025741507	Eh

Report data

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